Information card for entry 7226100

Structure parameters

• Common name: ketone
• Chemical name: 2-(5-bromo-2-oxo-3-(2-oxo-2-phenylethyl)indolin-3-yl)malononitrile
• Formula: C19 H12 Br N3 O2
• Calculated formula: C19 H12 Br N3 O2
• SMILES: c1(ccc2c(c1)C(C(=O)N2)(C(C#N)C#N)CC(=O)c1ccccc1)Br
• Title of publication: Molecular sieve mediated sequential Knoevenagel condensation/decarboxylative Michael addition reaction: an efficient and mild condition for the synthesis of 3,3-disubstituted oxindoles with all carbon quaternary center
• Authors of publication: Guo, Yi-Lin; Li, Yu-Hsun; Chang, Hsuan-Hao; Kuo, Ting-Shen; Han, Jeng-Liang
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 8.9365 ± 0.0008 Å
• b: 10.0229 ± 0.0009 Å
• c: 10.5846 ± 0.001 Å
• α: 72.612 ± 0.001°
• β: 68.351 ± 0.001°
• γ: 78.586 ± 0.001°
• Cell volume: 836.8 ± 0.13 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.038
• Residual factor for significantly intense reflections: 0.0283
• Weighted residual factors for significantly intense reflections: 0.0624
• Weighted residual factors for all reflections included in the refinement: 0.0658
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No